4 papers
exa-PD: A scalable high-performance workflow for multi-element phase diagram construction
Zhuo Ye, Feng Zhang, Maxim Moraru +4
Exa-PD is a highly parallelizable workflow designed for the construction of multi-element phase diagrams (PDs). It uses standard sampling techniques, molecular dynamics (MD) and Mo…
exaPD: A highly parallelizable workflow for multi-element phase diagram (PD) construction
Feng Zhang, Zhuo Ye, Maxim Moraru +4
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase di…
Ab initio calculation of atomic solid hydrogen phases based on Gutzwiller many-body wave functions
Zhuo Ye, Jun Liu, Yong-Xin Yao +3
We apply two ab initio many-body methods based on Gutzwiller wave functions, i.e., correlation matrix renormalization theory (CMRT) and Gutzwiller conjugate gradient minimization (…
exa-AMD: A Scalable Workflow for Accelerating AI-Assisted Materials Discovery and Design
Maxim Moraru, Weiyi Xia, Zhuo Ye +4
exa-AMD is a Python-based application designed to accelerate the discovery and design of functional materials by integrating AI/ML tools, materials databases, and quantum mechanica…